In vivo antiulcer activity, phytochemical exploration, and molecular modelling of the polyphenolic-rich fraction of Crepis sancta extract

Anti-Inflammatory, Antiallergic, and COVID-19 Main Protease (Mpro) Inhibitory Activities of Butenolides from a Marine-Derived Fungus Aspergillus terreus

“…Tested compounds were downloaded from Pubchem (www.pubchem.ncbi.nlm.nih.gov, accessed on 10 May 2021) or built from the 2D structures. Ligands and proteins were prepared as reported earlier [44]. Docking analysis and image preparation were done using PyMol.…”

Anti-inflammatory, antiallergic and COVID-19 protease inhibitory activities of phytochemicals from the Jordanian hawksbeard: identification, structure–activity relationships, molecular modeling and impact on its folk medicinal uses

“…The proposed binding mode of isolated compounds with neutrophil elastase (NE) and SARS-CoV-2 main protease (M pro ) was studied using Autodock Vina and a method similar to what we reported earlier. 12 Here, crystal structures of NE (PDB ID: 1H1B) and SARS-CoV-2 M pro (PDB ID: 6LU7) were used. Prepared and co-crystalized ligands were docked in a grid box in the active site (25 Â 25 Â 25Å 3 , centered on co-crystalized ligand) using exhaustiveness of 16.…”

“…Two were unambiguously identied and reported previously as new natural products from the same extract namely, (6S,7S,10R)-3-oxo-di-nor-eudesm-4-en-6a-hydroxy-11oic acid (1) 28 and (6S,7S,10R)-3-oxo-6a-hydroxy-g-costic acid (2) 28 together with two known congeners, 3-oxo-g-costic acid (3) 12,29 and its methyl ester (4). 12,30 In addition, (6S,9R)-roseoside (5) 28 and several methoxylated avonoids namely, jaceidin (6), 12,31 kumatakenin (7), 12,32 penduletin (8), 12,33 pachypodol (9) 12,34 and chrysosplenetin (10) 12,35 were also isolated. Structure elucidation of the isolated compounds were unambiguously determined based on extensive 1D, 2D NMR analyses together with mass spectrometry (see ESI †).…”

“…When the extracted crystal structure and the docked structure were aligned using DockRMSD server, a root mean square deviation (RMSD) value of 1.317 was obtained which indicates the validity of the method used. 12 Results obtained from docking study of isolated compounds with NE showed that isolated methoxylated avonols (6-10) possess better binding in the active site when compared to sesquiterpenes (1-4). Amongst avonols, those with a methoxy group at C-7, compounds 7, 9 and 10, demonstrated better binding.…”

“…13 Regarding assessed bioactivities, the extracts of genus Crepis have been reported to possess antimicrobial, antiviral and antiproliferative activities together with antioxidant, analgesic, antiulcer and anti-inammatory. 12,13 In this study, we report phytochemical exploration of polyphenolic-rich extract of C. sancta aerial parts affording ten different compounds belonging to eudesmane sesquiterpenes and methoxylated avonoids. Structure elucidation of isolated compounds was unambiguously conrmed through HRESIMS, exhaustive 1D, 2D NMR spectroscopy and X-ray crystallography.…”